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Search term: MF = 'C_{27}H_{30}N_{2}O_{5}S'
ChemSpider 2D Image | [4-(2-Hydroxy-3-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}propoxy)phenyl](phenyl)methanone | C27H30N2O5S

[4-(2-Hydroxy-3-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}propoxy)phenyl](phenyl)methanone

  • Molecular FormulaC27H30N2O5S
  • Average mass494.603 Da
  • Monoisotopic mass494.187531 Da
  • ChemSpider ID3296576

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[4-(2-Hydroxy-3-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}propoxy)phenyl](phenyl)methanon [German] [ACD/IUPAC Name]
[4-(2-Hydroxy-3-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}propoxy)phenyl](phenyl)methanone [ACD/IUPAC Name]
[4-(2-Hydroxy-3-{4-[(4-méthylphényl)sulfonyl]-1-pipérazinyl}propoxy)phényl](phényl)méthanone [French] [ACD/IUPAC Name]
[4-(2-Hydroxy-3-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}propoxy)phenyl](phenyl)methanone
Methanone, [4-[2-hydroxy-3-[4-[(4-methylphenyl)sulfonyl]-1-piperazinyl]propoxy]phenyl]phenyl- [ACD/Index Name]
(4-(2-hydroxy-3-(4-tosylpiperazin-1-yl)propoxy)phenyl)(phenyl)methanone
[4-[2-hydroxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propoxy]phenyl]-phenylmethanone
4-(2-hydroxy-3-{4-[(4-methylphenyl)sulfonyl]piperazinyl}propoxy)phenyl phenyl etone
691398-55-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 692.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 372.6±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 135.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 93.23
ACD/KOC (pH 5.5): 524.83
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 568.11
ACD/KOC (pH 7.4): 3198.17
Polar Surface Area: 96 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 390.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-018  (Modified Grain method)
    Subcooled liquid VP: 5.69E-015 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  20.86
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.236 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.692E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -17.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7870
   Biowin2 (Non-Linear Model)     :   0.2792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8779  (months      )
   Biowin4 (Primary Survey Model) :   2.9668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0947
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3080
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.59E-013 Pa (5.69E-015 mm Hg)
  Log Koa (Koawin est  ): 20.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+006 
       Octanol/air (Koa) model:  9.59E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.4451 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.346E+004
      Log Koc:  4.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.135 (BCF = 1.363)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.988E+016  hours   (8.283E+014 days)
    Half-Life from Model Lake : 2.169E+017  hours   (9.036E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000104        1.61         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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